NIST 07071500113D 1 1.00000 -732.64191 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 -0.4325 -1.4014 0.2520 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 0.2130 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 1.2171 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 0.7372 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -0.6169 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 1.6899 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 2.6849 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -2.2881 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 -2.8368 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -3.6063 -2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 -4.1490 -2.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 0.3744 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -1.1526 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.1497 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 2.3192 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 2.3722 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 2.8419 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 3.2076 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 3.1802 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 -3.1148 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -1.6121 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 -2.0069 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -3.4944 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -4.4380 -2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 -2.9482 -3.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 -4.8352 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 -4.6951 -3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -3.3366 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 6 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-07 > 30540-39-7 > B3LYP/6-31G* > 1.4047 debye > -732.641913368 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.2973 0.1297 57.1463 0.3419 76.5169 0.0642 113.3005 0.8208 135.9911 0.2567 155.2790 1.0897 165.0402 0.3654 175.9065 0.3527 248.8511 0.5332 254.6103 1.2916 260.5361 0.3961 271.8687 1.1253 321.8251 6.6251 381.1088 1.1495 414.9989 0.9394 459.1833 3.1512 501.3130 0.1679 531.5562 1.6587 645.9107 0.0231 711.1785 3.0408 736.8855 3.6439 744.9316 3.6332 749.6938 3.5313 782.3632 0.4685 805.0346 19.2595 816.2924 6.0923 838.8509 29.5516 907.1554 4.2322 919.6042 8.4544 1011.3715 17.7287 1021.6540 1.0228 1031.8669 0.1215 1062.6912 9.3137 1066.4221 0.6934 1070.3934 0.2305 1082.5550 0.2954 1105.5630 5.1868 1120.8920 4.3945 1178.5747 1.5705 1234.5613 5.8365 1242.2594 12.6113 1245.2416 1.3767 1321.7580 0.5584 1348.9038 0.6726 1350.7762 0.2178 1382.8749 16.4124 1414.0203 2.9772 1436.2235 1.5992 1441.0027 1.1898 1447.1502 0.1194 1495.9195 0.8197 1504.5859 0.0115 1508.0277 13.6654 1514.2987 3.5426 1517.3466 3.8633 1517.5751 12.4625 1527.1886 0.2458 1530.2819 6.0937 1541.3922 3.4435 1560.9007 0.2063 1649.6123 1.7536 3024.3478 2.9949 3031.1969 25.8404 3032.4731 4.7450 3036.3789 69.8045 3042.9399 32.7213 3045.7540 36.8794 3049.3773 6.0177 3070.1763 22.3469 3078.5437 0.4245 3082.5132 40.7028 3101.6109 8.4254 3109.0452 72.9846 3112.5626 43.4331 3127.8670 35.3485 3129.7133 3.4569 3214.4793 9.9850 3216.6932 4.8053 > 2.11781 GHz 0.39033 GHz 0.36018 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$